BMRB Entry 30771

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30771
MolProbity Validation Chart

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Title:
Abl isoform 1b inactive1 state
Deposition date:
2020-07-11
Original release date:
2020-10-05
Authors:
Xie, T.; Saleh, T.; Rossi, P.; Kalodimos, C.
Citation:

Citation: Xie, T.; Saleh, T.; Rossi, P.; Kalodimos, C.. "Conformational states dynamically populated by a kinase determine its function"  Science 370, eabc2754-eabc2754 (2020).
PubMed: 33004676

Assembly members:

Assembly members:
entity_1, polymer, 287 residues, 33180.898 Da.

Natural source:

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: SPNYDKWEMERTDITMKHKL GGGQYGEVYEGVWKKYSLTV AVKTLKEDTMEVEEFLKEAA VMKEIKHPNLVQLLGVCTRE PPFYIITEFMTYGNLLDYLR ECNRQEVNAVVLLYMATQIS SAMEYLEKKNFIHRDLAARN CLVGENHLVKVADFGLSRLM TGDTYTAHAGAKFPIKWTAP ESLAYNKFSIKSDVWAFGVL LWEIATYGMSPYPGIDLSQV YELLEKDYRMERPEGCPEKV YELMRACWQWNPSDRPSFAE IHQAFETMFQESSISDEVEK ELGKQGV

Data sets:
Data typeCount
13C chemical shifts142
1H chemical shifts402

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 287 residues - 33180.898 Da.

1   SERPROASNTYRASPLYSTRPGLUMETGLU
2   ARGTHRASPILETHRMETLYSHISLYSLEU
3   GLYGLYGLYGLNTYRGLYGLUVALTYRGLU
4   GLYVALTRPLYSLYSTYRSERLEUTHRVAL
5   ALAVALLYSTHRLEULYSGLUASPTHRMET
6   GLUVALGLUGLUPHELEULYSGLUALAALA
7   VALMETLYSGLUILELYSHISPROASNLEU
8   VALGLNLEULEUGLYVALCYSTHRARGGLU
9   PROPROPHETYRILEILETHRGLUPHEMET
10   THRTYRGLYASNLEULEUASPTYRLEUARG
11   GLUCYSASNARGGLNGLUVALASNALAVAL
12   VALLEULEUTYRMETALATHRGLNILESER
13   SERALAMETGLUTYRLEUGLULYSLYSASN
14   PHEILEHISARGASPLEUALAALAARGASN
15   CYSLEUVALGLYGLUASNHISLEUVALLYS
16   VALALAASPPHEGLYLEUSERARGLEUMET
17   THRGLYASPTHRTYRTHRALAHISALAGLY
18   ALALYSPHEPROILELYSTRPTHRALAPRO
19   GLUSERLEUALATYRASNLYSPHESERILE
20   LYSSERASPVALTRPALAPHEGLYVALLEU
21   LEUTRPGLUILEALATHRTYRGLYMETSER
22   PROTYRPROGLYILEASPLEUSERGLNVAL
23   TYRGLULEULEUGLULYSASPTYRARGMET
24   GLUARGPROGLUGLYCYSPROGLULYSVAL
25   TYRGLULEUMETARGALACYSTRPGLNTRP
26   ASNPROSERASPARGPROSERPHEALAGLU
27   ILEHISGLNALAPHEGLUTHRMETPHEGLN
28   GLUSERSERILESERASPGLUVALGLULYS
29   GLULEUGLYLYSGLNGLYVAL

Samples:

sample_1: Abl M309L/H415P Variant, [U-15N U-2H U-1H13C ILVMAT CH3 and Phe HE12-CE12], 250 uM; beta-mercaptoethanol 5 mM; sodium phosphate 25 mM; sodium chloride 75 mM

sample_2: beta-mercaptoethanol 5 mM; sodium phosphate 25 mM; sodium chloride 75 mM; Abl M309L/H415P, [U-15N; U-2H; U-1H13C; ILVMAT CH3 and Phe HE12-CE12], 250 uM

sample_conditions_1: ionic strength: 100 mM; pH: 6.5; pressure: 1 atm; temperature: 283 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C TROSY aromaticsample_1isotropicsample_conditions_1
2D 1H-15N TROSYsample_1isotropicsample_conditions_1
2D 1H-13C HMQCsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D CCH-NOESYsample_1isotropicsample_conditions_1
3D 15N NOESYsample_1isotropicsample_conditions_1

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

I-PINE, Lee, Bahrami, Dashti, Eghbalnia, Tonelli, Westler and Markley - chemical shift assignment

Sparky, Goddard - peak picking

TALOS, Cornilescu, Delaglio and Bax - geometry optimization

TopSpin, Bruker Biospin - collection

PSVS, Bhattacharya and Montelione - refinement

NMR spectrometers:

  • Bruker AVANCE 1100 MHz
  • Bruker AVANCE 850 MHz